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NCID-ZINC01561345

 MMsINC code: MMs02223532
Type: Tautomer
Formula: C27H34N6
SMILES:   n1c2c(ccc(N)c2)c(NCCCCCCCNc2cc(nc3c2ccc(N)c3)C)cc1C
InChI:   InChI=1/C27H34N6/c1-18-14-24(22-10-8-20(28)16-26(22)32-18)30-12-6-4-3-5-7-13-31-25-15-19(2)33-27-17-21(29)9-11-23(25)27/h8-11,14-17H,3-7,12-13,28-29H2,1-2H3,(H,30,32)(H,31,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.611 g/mol  logS: -5.34006  SlogP: 6.03874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00433886  Sterimol/B1: 1.96901  Sterimol/B2: 2.5037  Sterimol/B3: 2.5113
  Sterimol/B4: 8.92861  Sterimol/L: 26.0603 
 
 Surface and Volume Properties
  Accessible surface: 835.81  Positive charged surface: 589.062  Negative charged surface: 236.358  Volume: 460.25
  Hydrophobic surface: 657.179  Hydrophilic surface: 178.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02223531
NCID-ZINC01561345